echo
memory heap 8000 mb stack 16000 mb global 24000 mb
print debug
START LenEff
TITLE "1"
CHARGE -1
geometry noautoz
P 0.00000000 0.00000000 0.00000000
F 0.00000000 0.00000000 1.62529100
F 0.00000000 1.62529100 0.00000000
F 1.62529100 0.00000000 0.00000000
F 0.00000000 -1.62529100 0.00000000
F -1.62529100 0.00000000 0.00000000
F 0.00000000 0.00000000 -1.62529100
end
BASIS "ao basis" PRINT
- BASIS SET: (13s,9p,2d) -> [5s,4p,2d]
P S
94840.0000000 0.255509D-03 -0.696939D-04 0.191199D-04
14220.0000000 0.198193D-02 -0.535266D-03 0.147223D-03
3236.0000000 0.102760D-01 -0.283709D-02 0.777912D-03
917.1000000 0.414823D-01 -0.113983D-01 0.314546D-02
299.5000000 0.131984D+00 -0.392929D-01 0.108200D-01
108.1000000 0.308662D+00 -0.996364D-01 0.279957D-01
42.1800000 0.420647D+00 -0.197983D+00 0.563978D-01
17.2800000 0.222878D+00 -0.114860D+00 0.358190D-01
4.8580000 0.164035D-01 0.518595D+00 -0.193387D+00
1.8180000 -0.254255D-02 0.601847D+00 -0.372097D+00
0.3372000 0.748050D-03 0.368612D-01 0.624246D+00
P S
0.1232000 1.0000000
P S
0.0417000 1.0000000
P P
370.5000000 0.395005D-02 -0.959832D-03
87.3300000 0.302492D-01 -0.711177D-02
27.5900000 0.129554D+00 -0.327122D-01
10.0000000 0.327594D+00 -0.795784D-01
3.8250000 0.456992D+00 -0.135016D+00
1.4940000 0.253086D+00 -0.910585D-02
0.3921000 0.168798D-01 0.537802D+00
P P
0.1186000 1.0000000
P P
0.0343000 1.0000000
P D
0.3730000 1.0000000
P D
0.1130000 1.0000000
- BASIS SET: (11s,6p,2d) -> [5s,4p,2d]
F S
14710.0000000 0.0007210 -0.0001650
2207.0000000 0.0055530 -0.0013080
502.8000000 0.0282670 -0.0064950
142.6000000 0.1064440 -0.0266910
46.4700000 0.2868140 -0.0736900
16.7000000 0.4486410 -0.1707760
6.3560000 0.2647610 -0.1123270
1.3160000 0.0153330 0.5628140
F S
0.3897000 1.0000000
F S
10.4260000 1.0000000
F S
0.0986300 1.0000000
F P
22.6700000 0.0448780
4.9770000 0.2357180
1.3470000 0.5085210
F P
0.3471000 1.0000000
F P
32.8300000 1.0000000
F P
0.0850200 1.0000000
F D
1.6400000 1.0000000
F D
0.4640000 1.0000000
END
MP2
freeze atomic F 1 P 2
tight
END
driver
tight
maxiter 100000
end
task mp2 energy
The above is my input file.
Thank you in advance!
Best Regards
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